N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide

C27H25FN4O2 — CID 155288645

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cnccn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H25FN4O2/c1-16-19(18-12-23(28)22(14-29)26(13-18)34-3)6-4-7-20(16)21-8-5-9-24(17(21)2)32-27(33)25-15-30-10-11-31-25/h4-13,15H,14,29H2,1-3H3,(H,32,33)
InChIKeyKDIZCVSJAZOKAH-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.29
Rot. Bonds6

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide (PubChem CID 155288645) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide
PubChem CID155288645
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cnccn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H25FN4O2/c1-16-19(18-12-23(28)22(14-29)26(13-18)34-3)6-4-7-20(16)21-8-5-9-24(17(21)2)32-27(33)25-15-30-10-11-31-25/h4-13,15H,14,29H2,1-3H3,(H,32,33)
InChIKeyKDIZCVSJAZOKAH-UHFFFAOYSA-N
XLogP5.29
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide (CID 155288645) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cnccn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide?
The InChIKey is KDIZCVSJAZOKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-16-19(18-12-23(28)22(14-29)26(13-18)34-3)6-4-7-20(16)21-8-5-9-24(17(21)2)32-27(33)25-15-30-10-11-31-25/h4-13,15H,14,29H2,1-3H3,(H,32,33).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155288645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).